Data Item _refine.ls_restrained_S_all
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General 
- Item name
- _refine.ls_restrained_S_all
- Category name
- refine
- Attribute name
- ls_restrained_S_all
- Required in PDB entries
- no
- Used in current PDB entries
- No
Item Description
The least-squares goodness-of-fit parameter S' for all reflection
data, after the final cycle of least squares. This parameter
explicitly includes the restraints applied in the least-squares
process. See also the definition of
_refine.ls_goodness_of_fit_all.
( sum |w |Yobs - Ycalc|2| )1/2
( + sumr|wr |Pcalc - Ptarg|2| )
S' = ( ------------------------------------- )
( Nref + Nrestr - Nparam )
Yobs = the observed coefficients
(see _refine.ls_structure_factor_coef)
Ycalc = the observed coefficients
(see _refine.ls_structure_factor_coef)
w = the least-squares reflection weight
[1/(e.s.d. squared)]
Pcalc = the calculated restraint values
Ptarg = the target restraint values
wr = the restraint weight
Nrefr = the number of reflections used in the refinement
(see _refine.ls_number_reflns_obs)
Nrestr = the number of restraints
(see _refine.ls_number_restraints)
Nparam = the number of refined parameters
(see _refine.ls_number_parameters)
sum is taken over the specified reflection data
sumr is taken over the restraint data
Data Type 
- Data type code
- float
- Data type detail
- int item types are the subset of numbers that are the floating numbers.
- Primitive data type code
- numb
- Regular expression
- -?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?
Allowed Boundary Conditions
| Minimum Value | Maximum Value |
|---|---|
| 0.0 | +∞ |
Aliases
| Alias Item Name | Dictionary Name | Dictionary Version |
|---|---|---|
| _refine_ls_restrained_S_all | cif_core.dic | 2.0.1 |